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PUBCHEM-ZINC06380115

 MMsINC code: MMs03693710
Type: Neutral
Formula: C13H24N6O4P+
SMILES:   P(O)(O)(=O)COC(C[n+]1c2nc(nc(N(CCC)C)c2[nH]c1)N)C
InChI:   InChI=1/C13H23N6O4P/c1-4-5-18(3)11-10-12(17-13(14)16-11)19(7-15-10)6-9(2)23-8-24(20,21)22/h7,9H,4-6,8H2,1-3H3,(H4,14,16,17,20,21,22)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.347 g/mol  logS: -1.93766  SlogP: -0.5897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159062  Sterimol/B1: 4.49713  Sterimol/B2: 4.65771  Sterimol/B3: 4.8244
  Sterimol/B4: 5.11345  Sterimol/L: 16.1599 
 
 Surface and Volume Properties
  Accessible surface: 581.495  Positive charged surface: 467.807  Negative charged surface: 113.688  Volume: 322.125
  Hydrophobic surface: 293.376  Hydrophilic surface: 288.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.